[2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium

C23H26N5O3+ — CID 143491483

IUPAC[2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium
SMILES[H]/[O+]=C(/Cn1cnc2cc(N3CCNCC3)n(CC#CC)c2c1=O)c1cccc(OC)c1
InChIInChI=1S/C23H25N5O3/c1-3-4-10-28-21(26-11-8-24-9-12-26)14-19-22(28)23(30)27(16-25-19)15-20(29)17-6-5-7-18(13-17)31-2/h5-7,13-14,16,24H,8-12,15H2,1-2H3/p+1
InChIKeyIYZNQBPSVLOREL-UHFFFAOYSA-O
MW420.49 g/mol
LogP1.23
Rot. Bonds6

About [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium

[2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium (PubChem CID 143491483) has the molecular formula C23H26N5O3+ and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium.

Molecular Properties

Compound Name[2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium
PubChem CID143491483
Molecular FormulaC23H26N5O3+
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name[2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium
SMILES[H]/[O+]=C(/Cn1cnc2cc(N3CCNCC3)n(CC#CC)c2c1=O)c1cccc(OC)c1
InChIInChI=1S/C23H25N5O3/c1-3-4-10-28-21(26-11-8-24-9-12-26)14-19-22(28)23(30)27(16-25-19)15-20(29)17-6-5-7-18(13-17)31-2/h5-7,13-14,16,24H,8-12,15H2,1-2H3/p+1
InChIKeyIYZNQBPSVLOREL-UHFFFAOYSA-O
XLogP1.23
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 68965850
methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;piperazine
CID 161149062
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 69018439
3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070656
(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate
CID 57472672
5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491557
5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68961684
2-(benzimidazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 70756985
4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one
CID 142878070
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 158363368
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898

Frequently Asked Questions

What is the IUPAC name of [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium?
The IUPAC name of [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium (CID 143491483) is [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium.
What is the SMILES notation for [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium?
The canonical SMILES for [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium is [H]/[O+]=C(/Cn1cnc2cc(N3CCNCC3)n(CC#CC)c2c1=O)c1cccc(OC)c1.
What is the InChIKey of [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium?
The InChIKey is IYZNQBPSVLOREL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O3/c1-3-4-10-28-21(26-11-8-24-9-12-26)14-19-22(28)23(30)27(16-25-19)15-20(29)17-6-5-7-18(13-17)31-2/h5-7,13-14,16,24H,8-12,15H2,1-2H3/p+1.
What are the key properties of [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium?
[2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium has a molecular weight of 420.49 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-but-2-ynyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-3-yl)-1-(3-methoxyphenyl)ethylidene]oxidanium is sourced from PubChem (CID 143491483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).